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Methylprednisolone
CAS: 83-43-2 | C22H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-43-2
Molecular Formula:
C22H30O5
Molecular Mass:
374.48 g/mol
Names and Synonyms:
Methylprednisolone
Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6α,11β)-
Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-6α-methyl-
(6α,11β)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione
Medrol
Medrone
Δ1-6α-Methylhydrocortisone
Methylprednisolone
6α-Methylprednisolone
Metrisone
11β,17,21-Trihydroxy-6α-methylpregna-1,4-diene-3,20-dione
11β,17α,21-Trihydroxy-6α-methyl-1,4-pregnadiene-3,20-dione
Urbason
Urbasone
Wyacort
6α-Methyl-11β,17α,21β-trihydroxy-1,4-pregnadiene-3,20-dione
Dopomedrol
Besonia
Promacortine
Metastab
Metilbetasone
Medesone
Medrate
Moderin
Noretona
Urbazone
Metipred
U 7532
Methypred
Suprametil
NSC 19987
A-Methapred
Medorol
Medralone
M-Prednisol
Duralone
Prednol
Prednol L
Solimedrol
Metilprednisolone
SW 196788
Identifiers:
SMILES:
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChI:
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
Key Properties
Melting Point
228-237 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.48 g/mol | CAS Common Chemistry |
| 374.4770000000001 g/mol | RDKit | |
| 374.20932406 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N | CAS Common Chemistry |
| Melting Point | 228-237 °C | CAS Common Chemistry |
| Name | Methylprednisolone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| LogP | 1.8036 | RDKit |
| Molar Refractivity | 99.59540000000004 | RDKit |
